(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

C22H21NO3 — CID 101495102

IUPAC(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+
InChIKeyKXHJOVYKUQEKON-HMMYKYKNSA-N
MW347.41 g/mol
LogP4.38
Rot. Bonds2

About (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 101495102) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID101495102
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+
InChIKeyKXHJOVYKUQEKON-HMMYKYKNSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 101495102) is (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1ccc(C)cc1.
What is the InChIKey of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is KXHJOVYKUQEKON-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13(2)19-20(15(4)16-7-5-14(3)6-8-16)22(26)23(21(19)25)17-9-11-18(24)12-10-17/h5-12,24H,1-4H3/b20-15+.
What are the key properties of (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 347.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 101495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).